GENERAL INFO

Title: 000230578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O3S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1267.68657010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2567 -1.5697 -2.6311 3.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7119 -115.2364 -118.9237 2.2596 -16.7894 -2.6717

JOB |

Energies

Energy Value Units
SCF Done: -1267.68657572 Eh
Zero-point correction 0.221541 Eh
Thermal correction to Energy 0.241082 Eh
Thermal correction to Enthalpy 0.242026 Eh
Thermal correction to Gibbs Free Energy 0.172303 Eh
Sum of electronic and zero-point Energies -1267.465035 Eh
Sum of electronic and thermal Energies -1267.445494 Eh
Sum of electronic and thermal Enthalpies -1267.444550 Eh
Sum of electronic and thermal Free Energies -1267.514273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3021 1.5422 2.6253 3.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2206 -115.1412 -119.5341 -2.7100 16.2167 -2.7425

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